PC-Compound ::= {
  id {
    id cid 4860714
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32,
      33
    },
    element {
      f,
      f,
      f,
      f,
      f,
      f,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      17,
      18,
      21,
      21,
      21,
      22,
      22,
      22,
      23,
      24
    },
    aid2 {
      25,
      25,
      25,
      26,
      26,
      26,
      19,
      23,
      20,
      24,
      17,
      18,
      12,
      19,
      13,
      20,
      23,
      24,
      16,
      17,
      19,
      16,
      18,
      20,
      27,
      21,
      22,
      28,
      29,
      30,
      31,
      32,
      33,
      25,
      26
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      double,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        twod,
        computed,
        units-unknown
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33
      },
      conformers {
        {
          x {
            { 44594, 10, -4 },
            { 58562, 10, -4 },
            { 42382, 10, -4 },
            { 25068, 10, -4 },
            { 2, 10, 0 },
            { 38271, 10, -4 },
            { 5326, 10, -3 },
            { 42984, 10, -4 },
            { 7001, 10, -3 },
            { 6944, 10, -3 },
            { 34894, 10, -4 },
            { 6635, 10, -3 },
            { 28203, 10, -4 },
            { 6135, 10, -3 },
            { 5269, 10, -3 },
            { 5269, 10, -3 },
            { 7001, 10, -3 },
            { 6135, 10, -3 },
            { 6135, 10, -3 },
            { 4403, 10, -3 },
            { 78671, 10, -4 },
            { 6135, 10, -3 },
            { 5635, 10, -3 },
            { 33203, 10, -4 },
            { 50472, 10, -4 },
            { 29136, 10, -4 },
            { 4732, 10, -3 },
            { 81771, 10, -4 },
            { 8404, 10, -3 },
            { 75571, 10, -4 },
            { 5515, 10, -3 },
            { 6135, 10, -3 },
            { 6755, 10, -3 }
          },
          y {
            { 45932, 10, -4 },
            { 4372, 10, -3 },
            { 31964, 10, -4 },
            { -45932, 10, -4 },
            { -32729, 10, -4 },
            { -40864, 10, -4 },
            { 20241, 10, -4 },
            { -25582, 10, -4 },
            { -10637, 10, -4 },
            { 20241, 10, -4 },
            { -11569, 10, -4 },
            { 29752, 10, -4 },
            { -19001, 10, -4 },
            { 4363, 10, -4 },
            { -10637, 10, -4 },
            { -637, 10, -4 },
            { -637, 10, -4 },
            { -15637, 10, -4 },
            { 14363, 10, -4 },
            { -15637, 10, -4 },
            { 4363, 10, -4 },
            { -25637, 10, -4 },
            { 29752, 10, -4 },
            { -27661, 10, -4 },
            { 37842, 10, -4 },
            { -36796, 10, -4 },
            { 2463, 10, -4 },
            { -1006, 10, -4 },
            { 7463, 10, -4 },
            { 9733, 10, -4 },
            { -25637, 10, -4 },
            { -31837, 10, -4 },
            { -25637, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              7,
              8,
              8,
              9,
              9,
              10,
              10,
              11,
              11,
              12,
              13,
              14,
              14,
              15,
              15
            },
            aid2 {
              19,
              23,
              20,
              24,
              17,
              18,
              12,
              19,
              13,
              20,
              23,
              24,
              16,
              17,
              16,
              18
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 464, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 13
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 0
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 2
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value binary '000003718073B1C0000000000000000000000000000162C000002C0000
00000000000001F800001F00080000000C08819E10328092081440AA03257254009280202D0020
129821304CD80826FAC0F4998E318866C801C8E9C798FF0B1E0000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[2,6-dimethyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]
-3-pyridyl]-5-(trifluoromethyl)-1,3,4-oxadiazole"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[2,6-dimethyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]
-3-pyridinyl]-5-(trifluoromethyl)-1,3,4-oxadiazole"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[2,6-dimethyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]
pyridin-3-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[2,6-dimethyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]
pyridin-3-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[2,6-dimethyl-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]
-3-pyridyl]-5-(trifluoromethyl)-1,3,4-oxadiazole"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C13H7F6N5O2/c1-4-6(8-21-23-10(25-8)12(14,15)16)3-7(
5(2)20-4)9-22-24-11(26-9)13(17,18)19/h3H,1-2H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "COHKMUXUDVITTA-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 25, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 379050394, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C13H7F6N5O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 379217399, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC1=C(C=C(C(=N1)C)C2=NN=C(O2)C(F)(F)F)C3=NN=C(O3)C(F)(F)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC1=C(C=C(C(=N1)C)C2=NN=C(O2)C(F)(F)F)C3=NN=C(O3)C(F)(F)F"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 907, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 379050394, 10, -6 }
    }
  },
  count {
    heavy-atom 26,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}